5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole

C12H9N3O4S — CID 136531296

IUPAC5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccon3)no2)cc1
InChIInChI=1S/C12H9N3O4S/c1-20(16,17)9-4-2-8(3-5-9)12-13-11(15-19-12)10-6-7-18-14-10/h2-7H,1H3
InChIKeyQNIAFGCKORFQKN-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.80
Rot. Bonds3

About 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole

5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole (PubChem CID 136531296) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
PubChem CID136531296
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccon3)no2)cc1
InChIInChI=1S/C12H9N3O4S/c1-20(16,17)9-4-2-8(3-5-9)12-13-11(15-19-12)10-6-7-18-14-10/h2-7H,1H3
InChIKeyQNIAFGCKORFQKN-UHFFFAOYSA-N
XLogP1.80
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole (CID 136531296) is 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(-c2nc(-c3ccon3)no2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is QNIAFGCKORFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-20(16,17)9-4-2-8(3-5-9)12-13-11(15-19-12)10-6-7-18-14-10/h2-7H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole?
5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 291.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 136531296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).